(6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one

C24H25NO3 — CID 51427803

IUPAC(6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one
SMILESCOc1ccc(-n2c(-c3ccc(C)cc3)cc3c2C[C@H](C)CC3=O)cc1OC
InChIInChI=1S/C24H25NO3/c1-15-5-7-17(8-6-15)20-14-19-21(11-16(2)12-22(19)26)25(20)18-9-10-23(27-3)24(13-18)28-4/h5-10,13-14,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyZLRUVZGIYJLYJK-INIZCTEOSA-N
MW375.47 g/mol
LogP5.23
Rot. Bonds4

About (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one

(6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one (PubChem CID 51427803) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name(6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one
PubChem CID51427803
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one
SMILESCOc1ccc(-n2c(-c3ccc(C)cc3)cc3c2C[C@H](C)CC3=O)cc1OC
InChIInChI=1S/C24H25NO3/c1-15-5-7-17(8-6-15)20-14-19-21(11-16(2)12-22(19)26)25(20)18-9-10-23(27-3)24(13-18)28-4/h5-10,13-14,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyZLRUVZGIYJLYJK-INIZCTEOSA-N
XLogP5.23
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one?
The IUPAC name of (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one (CID 51427803) is (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one is COc1ccc(-n2c(-c3ccc(C)cc3)cc3c2C[C@H](C)CC3=O)cc1OC.
What is the InChIKey of (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one?
The InChIKey is ZLRUVZGIYJLYJK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25NO3/c1-15-5-7-17(8-6-15)20-14-19-21(11-16(2)12-22(19)26)25(20)18-9-10-23(27-3)24(13-18)28-4/h5-10,13-14,16H,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one?
(6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one has a molecular weight of 375.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 51427803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).